N-({7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 430814
• 分子式: C26H24ClN5O3
• 平均质量: 489.95346
• 单一同位素质量: 489.15676733
• SMILES: c1(c2c(CN(Cc3c(cc4c(c3)OCO4)Cl)CC2)cnc1C)CNC(=O)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)nc[nH]3)CCN(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C26H24ClN5O3/c1-15-20(10-29-26(33)16-2-3-22-23(6-16)31-13-30-22)19-4-5-32(12-18(19)9-28-15)11-17-7-24-25(8-21(17)27)35-14-34-24/h2-3,6-9,13H,4-5,10-12,14H2,1H3,(H,29,33)(H,30,31)
• InChIKey: NUYOIUKDRQNEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-({7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-({7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.757411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.82367706
• LogD (pH = 7.4): 2.5869923
• Log P: 2.9050279
• 摩尔折射率: 133.0274 cm^3
• 极化性: 51.781918 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.01
• LOG S: -4.99
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 5